2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one

• ChemBase编号: 370486
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(C(=O)N2Cc3n(cnc3)CC2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C15H24N4O2/c1-11-7-19(8-12(2)21-11)13(3)15(20)17-4-5-18-10-16-6-14(18)9-17/h6,10-13H,4-5,7-9H2,1-3H3/t11-,12+,13?
• InChIKey: DQZOSXYQIJFNBK-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• 别名: 7-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]propanoyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4038863
• LogD (pH = 7.4): -0.008524855
• Log P: 0.07013147
• 摩尔折射率: 80.4669 cm^3
• 极化性: 31.221693 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2